Mrv1718007031817432D          

 33 35  0  0  0  0            999 V2000
    1.6974   -0.1732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    0.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127    0.6779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    1.0887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5393    1.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881   -0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105   -1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    1.0887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4057   -0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197   -1.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    1.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287    2.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612    0.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124    0.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372    2.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431   -0.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200    1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179    0.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    2.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520   -0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4057   -2.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349    1.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305    1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218    2.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529   -1.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520   -2.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305   -0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431    0.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431   -0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  2  1  0  0  0  0
  9  6  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  1  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  1  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  2  0  0  0  0
 15  6  2  0  0  0  0
 16 13  2  0  0  0  0
 17  9  1  0  0  0  0
 18  6  1  0  0  0  0
 19 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  1  0  0  0  0
  5 22  1  1  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 18  1  0  0  0  0
 26 21  2  0  0  0  0
 27 21  1  0  0  0  0
 28 25  1  0  0  0  0
 29 23  2  0  0  0  0
 30 24  2  0  0  0  0
 31 26  1  0  0  0  0
 32 27  2  0  0  0  0
 33 31  2  0  0  0  0
 11 10  2  0  0  0  0
 30 29  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13312

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N(CC(O)=O)C1CC2=C(C1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C26H32N2O5/c1-3-33-26(32)23(14-13-19-9-5-4-6-10-19)27-18(2)25(31)28(17-24(29)30)22-15-20-11-7-8-12-21(20)16-22/h4-12,18,22-23,27H,3,13-17H2,1-2H3,(H,29,30)/t18-,23-/m0/s1

> <INCHI_KEY>
WOUOLAUOZXOLJQ-MBSDFSHPSA-N

> <FORMULA>
C26H32N2O5

> <MOLECULAR_WEIGHT>
452.551

> <EXACT_MASS>
452.231122138

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
49.42322774259819

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2S)-N-(2,3-dihydro-1H-inden-2-yl)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanamido]acetic acid

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
2.1710674572471866

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.815302864293295

> <JCHEM_PKA_STRONGEST_BASIC>
5.206731257918379

> <JCHEM_POLAR_SURFACE_AREA>
95.94000000000001

> <JCHEM_REFRACTIVITY>
124.63570000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
delapril

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13312

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Delapril

> <SYNONYMS>
Delapril

> <SALTS>
Delapril hydrochloride

$$$$